4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine

C22H34N2O2S — CID 159123488

IUPAC4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(CS(=O)(=O)C(C)C)c2)CC1
InChIInChI=1S/C22H34N2O2S/c1-18(2)27(25,26)16-20-9-7-8-19(14-20)15-24-12-10-22(11-13-24,17-23-6)21(3,4)5/h7-9,14,18H,10-13,15-17H2,1-5H3
InChIKeyQFERWMZLWJHGCU-UHFFFAOYSA-N
MW390.59 g/mol
LogP4.56
Rot. Bonds6

About 4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine

4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine (PubChem CID 159123488) has the molecular formula C22H34N2O2S and a molecular weight of 390.59 g/mol. Its IUPAC name is 4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine
PubChem CID159123488
Molecular FormulaC22H34N2O2S
Molecular Weight390.59 g/mol
Exact Mass390.23
IUPAC Name4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(CS(=O)(=O)C(C)C)c2)CC1
InChIInChI=1S/C22H34N2O2S/c1-18(2)27(25,26)16-20-9-7-8-19(14-20)15-24-12-10-22(11-13-24,17-23-6)21(3,4)5/h7-9,14,18H,10-13,15-17H2,1-5H3
InChIKeyQFERWMZLWJHGCU-UHFFFAOYSA-N
XLogP4.56
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.59
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine?
The IUPAC name of 4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine (CID 159123488) is 4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine?
The canonical SMILES for 4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine is [C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(CS(=O)(=O)C(C)C)c2)CC1.
What is the InChIKey of 4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine?
The InChIKey is QFERWMZLWJHGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2S/c1-18(2)27(25,26)16-20-9-7-8-19(14-20)15-24-12-10-22(11-13-24,17-23-6)21(3,4)5/h7-9,14,18H,10-13,15-17H2,1-5H3.
What are the key properties of 4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine?
4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine has a molecular weight of 390.59 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 159123488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).